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Title: An integrated approach for structural characterization of complex solid state electrolytes: the case of lithium lanthanum titanate

Abstract

For neutron scattering and first principles simulation we integrate them to reveal the atomic-level to nanoscale structure of lithium lanthanum titanate (LLTO), a representative solid electrolyte material with applications in Li-ion batteries. Furthermore, the integrated approach solves the hierarchical local structure of LLTO in detail, including the coupled chemical order and topological distortion, as well as their correlation length scale and the spatial modulation with coherent boundaries. Ab initio molecular dynamics simulations are used to map out the distribution of the mobile ions and identify the migration pathway. This integrated approach provides a powerful means for detailed study of materials with complex local chemical and topological environment.

Authors:
 [1];  [2];  [1];  [1];  [2];  [2];  [3]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences and Computer Science and Mathematics Division
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1154786
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 2; Journal Issue: 7; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; 36 MATERIALS SCIENCE

Citation Formats

Cheng, Y. Q., Bi, Z. H., Huq, A., Feygenson, M., Bridges, C. A., Paranthaman, M. P., and Sumpter, B. G. An integrated approach for structural characterization of complex solid state electrolytes: the case of lithium lanthanum titanate. United States: N. p., 2014. Web. doi:10.1039/c3ta14433j.
Cheng, Y. Q., Bi, Z. H., Huq, A., Feygenson, M., Bridges, C. A., Paranthaman, M. P., & Sumpter, B. G. An integrated approach for structural characterization of complex solid state electrolytes: the case of lithium lanthanum titanate. United States. doi:10.1039/c3ta14433j.
Cheng, Y. Q., Bi, Z. H., Huq, A., Feygenson, M., Bridges, C. A., Paranthaman, M. P., and Sumpter, B. G. Wed . "An integrated approach for structural characterization of complex solid state electrolytes: the case of lithium lanthanum titanate". United States. doi:10.1039/c3ta14433j.
@article{osti_1154786,
title = {An integrated approach for structural characterization of complex solid state electrolytes: the case of lithium lanthanum titanate},
author = {Cheng, Y. Q. and Bi, Z. H. and Huq, A. and Feygenson, M. and Bridges, C. A. and Paranthaman, M. P. and Sumpter, B. G.},
abstractNote = {For neutron scattering and first principles simulation we integrate them to reveal the atomic-level to nanoscale structure of lithium lanthanum titanate (LLTO), a representative solid electrolyte material with applications in Li-ion batteries. Furthermore, the integrated approach solves the hierarchical local structure of LLTO in detail, including the coupled chemical order and topological distortion, as well as their correlation length scale and the spatial modulation with coherent boundaries. Ab initio molecular dynamics simulations are used to map out the distribution of the mobile ions and identify the migration pathway. This integrated approach provides a powerful means for detailed study of materials with complex local chemical and topological environment.},
doi = {10.1039/c3ta14433j},
journal = {Journal of Materials Chemistry. A},
issn = {2050-7488},
number = 7,
volume = 2,
place = {United States},
year = {2014},
month = {1}
}

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